MMsINC Database Search


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MMsINC code: MMs00800501

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1cccc(C)c1C

InChI:

InChI=1/C18H19NO4/c1-12-4-3-5-16(13(12)2)23-11-17(20)19-15-8-6-14(7-9-15)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1066 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.3574	SlogP: 1.61331	Reactive groups: 0

Topological Properties
Globularity: 0.014715	Sterimol/B1: 2.69657	Sterimol/B2: 3.04128	Sterimol/B3: 3.36384
Sterimol/B4: 5.77464	Sterimol/L: 18.9968

Surface and Volume Properties
Accessible surface: 586.263	Positive charged surface: 330.125	Negative charged surface: 256.137	Volume: 304.5
Hydrophobic surface: 451.337	Hydrophilic surface: 134.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00800500
CHEMBRIDGE-ZINC04843075